NPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B | OB1 | sing | 1.42Å | 1.50Å | |
| B | OB2 | sing | 1.42Å | 1.42Å | |
| B | CP1 | sing | 1.57Å | 1.57Å | |
| OB1 | HO11 | sing | 0.97Å | 0.95Å | |
| OB2 | HO21 | sing | 0.97Å | 0.95Å | |
| CP1 | CP2 | doub | 1.39Å | 1.36Å | Aromatic |
| CP1 | CP6 | sing | 1.39Å | 1.36Å | Aromatic |
| CP2 | CP3 | sing | 1.38Å | 1.36Å | Aromatic |
| CP2 | HC21 | sing | 1.08Å | 1.10Å | |
| CP3 | NT | sing | 1.48Å | 1.51Å | |
| CP3 | CP4 | doub | 1.38Å | 1.41Å | Aromatic |
| NT | O1 | doub | 1.22Å | 1.18Å | |
| NT | O2 | sing | 1.22Å | 1.20Å | |
| CP4 | CP5 | sing | 1.38Å | 1.39Å | Aromatic |
| CP4 | HC41 | sing | 1.08Å | 1.10Å | |
| CP5 | CP6 | doub | 1.38Å | 1.40Å | Aromatic |
| CP5 | HC51 | sing | 1.08Å | 1.10Å | |
| CP6 | HC61 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OB1 | B | OB2 | 117.8° | 120.0° |
| OB1 | B | CP1 | 102.3° | 120.0° |
| B | OB1 | HO11 | 117.8° | 106.8° |
| OB2 | B | CP1 | 103.2° | 120.1° |
| B | OB2 | HO21 | 117.8° | 106.9° |
| B | CP1 | CP2 | 119.5° | 120.1° |
| B | CP1 | CP6 | 121.0° | 120.1° |
| CP2 | CP1 | CP6 | 119.5° | 119.8° |
| CP1 | CP2 | CP3 | 122.2° | 119.9° |
| CP1 | CP2 | HC21 | 119.0° | 120.1° |
| CP1 | CP6 | CP5 | 120.8° | 119.8° |
| CP1 | CP6 | HC61 | 118.1° | 120.1° |
| CP3 | CP2 | HC21 | 118.8° | 120.0° |
| CP2 | CP3 | NT | 120.6° | 119.9° |
| CP2 | CP3 | CP4 | 119.0° | 120.1° |
| NT | CP3 | CP4 | 120.4° | 120.0° |
| CP3 | NT | O1 | 120.7° | 120.0° |
| CP3 | NT | O2 | 120.7° | 120.1° |
| CP3 | CP4 | CP5 | 119.4° | 120.2° |
| CP3 | CP4 | HC41 | 121.1° | 119.8° |
| O1 | NT | O2 | 118.3° | 119.9° |
| CP5 | CP4 | HC41 | 119.5° | 119.9° |
| CP4 | CP5 | CP6 | 119.1° | 120.2° |
| CP4 | CP5 | HC51 | 120.0° | 119.9° |
| CP6 | CP5 | HC51 | 120.9° | 119.9° |
| CP5 | CP6 | HC61 | 121.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OB1 | B | OB2 | CP1 | 111.7° | 179.9° |
| OB1 | B | OB2 | HO21 | 180.0° | 0.1° |
| OB1 | B | CP1 | CP2 | 34.5° | 179.7° |
| OB1 | B | CP1 | CP6 | 143.7° | 0.1° |
| OB2 | B | OB1 | HO11 | 180.0° | 0.0° |
| OB2 | B | CP1 | CP2 | 157.3° | 0.2° |
| OB2 | B | CP1 | CP6 | 20.9° | 180.0° |
| CP1 | B | OB1 | HO11 | 67.8° | 180.0° |
| CP1 | B | OB2 | HO21 | 68.3° | 180.0° |
| B | CP1 | CP2 | CP6 | 178.3° | 179.8° |
| B | CP1 | CP2 | CP3 | 177.8° | 179.7° |
| B | CP1 | CP2 | HC21 | 2.1° | 0.2° |
| B | CP1 | CP6 | CP5 | 178.0° | 180.0° |
| B | CP1 | CP6 | HC61 | 2.0° | 0.1° |
| CP1 | CP2 | CP3 | HC21 | 180.0° | 179.4° |
| CP1 | CP2 | CP3 | NT | 177.7° | 179.7° |
| CP1 | CP2 | CP3 | CP4 | 0.4° | 0.6° |
| CP2 | CP1 | CP6 | CP5 | 0.2° | 0.2° |
| CP2 | CP1 | CP6 | HC61 | 179.7° | 179.7° |
| CP6 | CP1 | CP2 | CP3 | 0.4° | 0.5° |
| CP6 | CP1 | CP2 | HC21 | 179.6° | 180.0° |
| CP1 | CP6 | CP5 | CP4 | 0.0° | 0.1° |
| CP1 | CP6 | CP5 | HC61 | 180.0° | 179.9° |
| CP1 | CP6 | CP5 | HC51 | 180.0° | 180.0° |
| CP2 | CP3 | NT | CP4 | 178.1° | 179.8° |
| CP2 | CP3 | NT | O1 | 169.9° | 179.7° |
| CP2 | CP3 | NT | O2 | 3.1° | 0.2° |
| CP2 | CP3 | CP4 | CP5 | 0.1° | 0.3° |
| CP2 | CP3 | CP4 | HC41 | 179.9° | 179.7° |
| HC21 | CP2 | CP3 | NT | 2.3° | 0.2° |
| HC21 | CP2 | CP3 | CP4 | 179.6° | 180.0° |
| CP3 | NT | O1 | O2 | 173.2° | 180.0° |
| NT | CP3 | CP4 | CP5 | 178.0° | 180.0° |
| NT | CP3 | CP4 | HC41 | 2.0° | 0.1° |
| CP4 | CP3 | NT | O1 | 8.1° | 0.0° |
| CP4 | CP3 | NT | O2 | 178.8° | 180.0° |
| CP3 | CP4 | CP5 | HC41 | 180.0° | 179.9° |
| CP3 | CP4 | CP5 | CP6 | 0.1° | 0.0° |
| CP3 | CP4 | CP5 | HC51 | 179.9° | 180.0° |
| CP4 | CP5 | CP6 | HC51 | 180.0° | 180.0° |
| CP4 | CP5 | CP6 | HC61 | 180.0° | 180.0° |
| HC41 | CP4 | CP5 | CP6 | 179.9° | 180.0° |
| HC41 | CP4 | CP5 | HC51 | 0.1° | 0.1° |
| HC51 | CP5 | CP6 | HC61 | 0.0° | 0.0° |
